3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbaldehyde

C14H16N2O — CID 2113371

IUPAC3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbaldehyde
SMILESCc1ccc(Cn2nc(C)c(C=O)c2C)cc1
InChIInChI=1S/C14H16N2O/c1-10-4-6-13(7-5-10)8-16-12(3)14(9-17)11(2)15-16/h4-7,9H,8H2,1-3H3
InChIKeyPTUOOQBSBFPMCT-UHFFFAOYSA-N
MW228.30 g/mol
LogP2.67
Rot. Bonds3

About 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbaldehyde

3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbaldehyde (PubChem CID 2113371) has the molecular formula C14H16N2O and a molecular weight of 228.30 g/mol. Its IUPAC name is 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbaldehyde
PubChem CID2113371
Molecular FormulaC14H16N2O
Molecular Weight228.30 g/mol
Exact Mass228.13
IUPAC Name3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbaldehyde
SMILESCc1ccc(Cn2nc(C)c(C=O)c2C)cc1
InChIInChI=1S/C14H16N2O/c1-10-4-6-13(7-5-10)8-16-12(3)14(9-17)11(2)15-16/h4-7,9H,8H2,1-3H3
InChIKeyPTUOOQBSBFPMCT-UHFFFAOYSA-N
XLogP2.67
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbaldehyde?
The IUPAC name of 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbaldehyde (CID 2113371) is 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbaldehyde.
What is the SMILES notation for 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbaldehyde?
The canonical SMILES for 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbaldehyde is Cc1ccc(Cn2nc(C)c(C=O)c2C)cc1.
What is the InChIKey of 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbaldehyde?
The InChIKey is PTUOOQBSBFPMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O/c1-10-4-6-13(7-5-10)8-16-12(3)14(9-17)11(2)15-16/h4-7,9H,8H2,1-3H3.
What are the key properties of 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbaldehyde?
3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbaldehyde has a molecular weight of 228.30 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbaldehyde is sourced from PubChem (CID 2113371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).